(3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid

C26H34N2O5 — CID 10004109

IUPAC(3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(OCCCC2CCNCC2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O5/c29-25(30)18-23(28-26(31)33-19-22-5-2-1-3-6-22)17-21-8-10-24(11-9-21)32-16-4-7-20-12-14-27-15-13-20/h1-3,5-6,8-11,20,23,27H,4,7,12-19H2,(H,28,31)(H,29,30)/t23-/m0/s1
InChIKeyLUPALNIIBOLWET-QHCPKHFHSA-N
MW454.57 g/mol
LogP4.16
Rot. Bonds12

About (3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid

(3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid (PubChem CID 10004109) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is (3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid
PubChem CID10004109
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name(3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(OCCCC2CCNCC2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O5/c29-25(30)18-23(28-26(31)33-19-22-5-2-1-3-6-22)17-21-8-10-24(11-9-21)32-16-4-7-20-12-14-27-15-13-20/h1-3,5-6,8-11,20,23,27H,4,7,12-19H2,(H,28,31)(H,29,30)/t23-/m0/s1
InChIKeyLUPALNIIBOLWET-QHCPKHFHSA-N
XLogP4.16
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid?
The IUPAC name of (3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid (CID 10004109) is (3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid?
The canonical SMILES for (3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid is O=C(O)C[C@H](Cc1ccc(OCCCC2CCNCC2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid?
The InChIKey is LUPALNIIBOLWET-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N2O5/c29-25(30)18-23(28-26(31)33-19-22-5-2-1-3-6-22)17-21-8-10-24(11-9-21)32-16-4-7-20-12-14-27-15-13-20/h1-3,5-6,8-11,20,23,27H,4,7,12-19H2,(H,28,31)(H,29,30)/t23-/m0/s1.
What are the key properties of (3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid?
(3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid has a molecular weight of 454.57 g/mol, XLogP of 4.16, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(phenylmethoxycarbonylamino)-4-[4-(3-piperidin-4-ylpropoxy)phenyl]butanoic acid is sourced from PubChem (CID 10004109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).